Corpus ID: 93324127

Novel Structural Motifs in Oxidized Graphene

  title={Novel Structural Motifs in Oxidized Graphene},
  author={Hongjun Xiang and Suhuai Wei and Xin-Gao Gong},
  journal={arXiv: Materials Science},
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene (C1O). In one phase, there is parallel epoxy pair chains running along the zigzag direction. In contrast, the ground state phase with a slightly lower energy and a much larger band gap contains epoxy groups in three different ways: normal epoxy, unzipped… 

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